[(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(8-fluoroquinazolin-4-yl)methanone

C23H17F4N5O — CID 146456515

About [(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(8-fluoroquinazolin-4-yl)methanone

[(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(8-fluoroquinazolin-4-yl)methanone (PubChem CID 146456515) has the molecular formula C23H17F4N5O and a molecular weight of 455.42 g/mol. Its IUPAC name is [(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(8-fluoroquinazolin-4-yl)methanone.

Molecular Properties

• Compound Name: [(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(8-fluoroquinazolin-4-yl)methanone
• PubChem CID: 146456515
• Molecular Formula: C23H17F4N5O
• Molecular Weight: 455.42 g/mol
• Exact Mass: 455.14
• IUPAC Name: [(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(8-fluoroquinazolin-4-yl)methanone
• SMILES: C[C@H]1c2nn(C)c(-c3cc(F)c(F)c(F)c3)c2CCN1C(=O)c1ncnc2c(F)cccc12
• InChI: InChI=1S/C23H17F4N5O/c1-11-19-14(22(31(2)30-19)12-8-16(25)18(27)17(26)9-12)6-7-32(11)23(33)21-13-4-3-5-15(24)20(13)28-10-29-21/h3-5,8-11H,6-7H2,1-2H3/t11-/m0/s1
• InChIKey: VJHNXHSJRNEWMJ-NSHDSACASA-N
• XLogP: 4.35
• TPSA: 63.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.42
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(8-fluoroquinazolin-4-yl)methanone?

The IUPAC name of [(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(8-fluoroquinazolin-4-yl)methanone (CID 146456515) is [(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(8-fluoroquinazolin-4-yl)methanone.

What is the SMILES notation for [(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(8-fluoroquinazolin-4-yl)methanone?

The canonical SMILES for [(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(8-fluoroquinazolin-4-yl)methanone is C[C@H]1c2nn(C)c(-c3cc(F)c(F)c(F)c3)c2CCN1C(=O)c1ncnc2c(F)cccc12.

What is the InChIKey of [(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(8-fluoroquinazolin-4-yl)methanone?

The InChIKey is VJHNXHSJRNEWMJ-NSHDSACASA-N. The full InChI is InChI=1S/C23H17F4N5O/c1-11-19-14(22(31(2)30-19)12-8-16(25)18(27)17(26)9-12)6-7-32(11)23(33)21-13-4-3-5-15(24)20(13)28-10-29-21/h3-5,8-11H,6-7H2,1-2H3/t11-/m0/s1.

What are the key properties of [(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(8-fluoroquinazolin-4-yl)methanone?

[(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(8-fluoroquinazolin-4-yl)methanone has a molecular weight of 455.42 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(8-fluoroquinazolin-4-yl)methanone is sourced from PubChem (CID 146456515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).